3-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]oxane-3-carboxylic acid

C12H20F2N2O5S — CID 166264552

IUPAC3-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(CNS(=O)(=O)N2CCC(F)(F)CC2)CCCOC1
InChIInChI=1S/C12H20F2N2O5S/c13-12(14)3-5-16(6-4-12)22(19,20)15-8-11(10(17)18)2-1-7-21-9-11/h15H,1-9H2,(H,17,18)
InChIKeySKBNCCRYAQMYLK-UHFFFAOYSA-N
MW342.36 g/mol
LogP0.43
Rot. Bonds5

About 3-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]oxane-3-carboxylic acid

3-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]oxane-3-carboxylic acid (PubChem CID 166264552) has the molecular formula C12H20F2N2O5S and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]oxane-3-carboxylic acid
PubChem CID166264552
Molecular FormulaC12H20F2N2O5S
Molecular Weight342.36 g/mol
Exact Mass342.11
IUPAC Name3-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(CNS(=O)(=O)N2CCC(F)(F)CC2)CCCOC1
InChIInChI=1S/C12H20F2N2O5S/c13-12(14)3-5-16(6-4-12)22(19,20)15-8-11(10(17)18)2-1-7-21-9-11/h15H,1-9H2,(H,17,18)
InChIKeySKBNCCRYAQMYLK-UHFFFAOYSA-N
XLogP0.43
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(piperidin-1-ylsulfonylamino)methyl]oxane-4-carboxylic acid
CID 115438600
1-[(piperidin-1-ylsulfonylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309107
1-[(azepan-1-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid
CID 113312118
3-[[(2-chlorofuran-3-yl)sulfonylamino]methyl]oxane-3-carboxylic acid
CID 167809062
N-[(3-hydroxyoxolan-3-yl)methyl]morpholine-4-sulfonamide
CID 103848126
3-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]-3-methoxycyclobutane-1-carboxylic acid
CID 166273636
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]oxane-3-carboxylic acid
CID 63745038
3-[(dimethylamino)methyl]oxane-3-carboxylic acid
CID 63740353
N-[(4-hydroxyoxan-4-yl)methyl]azepane-1-sulfonamide
CID 81130828
3-[(3,3-dimethylmorpholin-4-yl)methyl]oxane-3-carboxylic acid
CID 55242826
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid
CID 63746748
3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid
CID 55149955

Frequently Asked Questions

What is the IUPAC name of 3-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]oxane-3-carboxylic acid (CID 166264552) is 3-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]oxane-3-carboxylic acid is O=C(O)C1(CNS(=O)(=O)N2CCC(F)(F)CC2)CCCOC1.
What is the InChIKey of 3-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]oxane-3-carboxylic acid?
The InChIKey is SKBNCCRYAQMYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O5S/c13-12(14)3-5-16(6-4-12)22(19,20)15-8-11(10(17)18)2-1-7-21-9-11/h15H,1-9H2,(H,17,18).
What are the key properties of 3-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]oxane-3-carboxylic acid?
3-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]oxane-3-carboxylic acid has a molecular weight of 342.36 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 166264552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).